9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate

C26H26N2O4 — CID 101453680

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2O)cc1
InChIInChI=1S/C26H26N2O4/c1-31-18-12-10-17(11-13-18)27-24-14-28(15-25(24)29)26(30)32-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-25,27,29H,14-16H2,1H3
InChIKeyJFRXHWDEQYWISD-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.10
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate (PubChem CID 101453680) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate
PubChem CID101453680
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2O)cc1
InChIInChI=1S/C26H26N2O4/c1-31-18-12-10-17(11-13-18)27-24-14-28(15-25(24)29)26(30)32-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-25,27,29H,14-16H2,1H3
InChIKeyJFRXHWDEQYWISD-UHFFFAOYSA-N
XLogP4.10
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
9H-fluoren-9-ylmethyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195231
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 52982914
9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 91266462
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl (4-methoxyphenyl)methyl carbonate
CID 173166332
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727
9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
CID 2756439
9H-fluoren-9-ylmethyl 3-hydroxy-3-(methoxymethyl)azetidine-1-carboxylate
CID 130962442

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate (CID 101453680) is 9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate is COc1ccc(NC2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2O)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate?
The InChIKey is JFRXHWDEQYWISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-31-18-12-10-17(11-13-18)27-24-14-28(15-25(24)29)26(30)32-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-25,27,29H,14-16H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101453680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).